4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine

C16H24N2 — CID 114929822

IUPAC4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine
SMILESC#CCN(CCC)CC(N)CCc1ccccc1
InChIInChI=1S/C16H24N2/c1-3-12-18(13-4-2)14-16(17)11-10-15-8-6-5-7-9-15/h1,5-9,16H,4,10-14,17H2,2H3
InChIKeyVQUMWIGIQYOYQU-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.29
Rot. Bonds8

About 4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine

4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine (PubChem CID 114929822) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine.

Molecular Properties

Compound Name4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine
PubChem CID114929822
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine
SMILESC#CCN(CCC)CC(N)CCc1ccccc1
InChIInChI=1S/C16H24N2/c1-3-12-18(13-4-2)14-16(17)11-10-15-8-6-5-7-9-15/h1,5-9,16H,4,10-14,17H2,2H3
InChIKeyVQUMWIGIQYOYQU-UHFFFAOYSA-N
XLogP2.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N-dimethyl-4-phenylbutane-1,2-diamine
CID 69151806
(3R)-1-phenylhexan-3-amine
CID 66612996
1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine
CID 114929591
N-methyl-N-(2-phenylethyl)prop-2-yn-1-amine
CID 10012396
5-ethyl-1-phenylnonan-3-amine
CID 63417135
N-methyl-4-phenyl-N-propylbutan-2-amine
CID 90881559
1,4-diphenylbutan-2-amine
CID 60820174
1-N-methyl-4-phenyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
CID 114929811
1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929647
(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine
CID 112737317
2-[2-phenylethyl(propyl)amino]acetonitrile
CID 55206924
1-N-cyclohexyl-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929489

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine?
The IUPAC name of 4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine (CID 114929822) is 4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine.
What is the SMILES notation for 4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine?
The canonical SMILES for 4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine is C#CCN(CCC)CC(N)CCc1ccccc1.
What is the InChIKey of 4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine?
The InChIKey is VQUMWIGIQYOYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-3-12-18(13-4-2)14-16(17)11-10-15-8-6-5-7-9-15/h1,5-9,16H,4,10-14,17H2,2H3.
What are the key properties of 4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine?
4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine has a molecular weight of 244.38 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine is sourced from PubChem (CID 114929822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).